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PUBCHEM-ZINC06468025

 MMsINC code: MMs03749694
Type: Neutral
Formula: C25H40O5
SMILES:   O(C(=O)C)C1CC2CCC3C(C2(CC1)C)C(O)CC1(C3CCC1C(C(OC)=O)C)C
InChI:   InChI=1/C25H40O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)22(18)21(27)13-25(19,20)4/h14,16-22,27H,6-13H2,1-5H3/t14-,16-,17-,18+,19+,20-,21-,22-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.59 g/mol  logS: -5.63691  SlogP: 4.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701623  Sterimol/B1: 2.70662  Sterimol/B2: 4.03039  Sterimol/B3: 4.14401
  Sterimol/B4: 6.74649  Sterimol/L: 21.0764 
 
 Surface and Volume Properties
  Accessible surface: 663.514  Positive charged surface: 497.987  Negative charged surface: 165.527  Volume: 416.75
  Hydrophobic surface: 521.481  Hydrophilic surface: 142.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.